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root/OpenMD/branches/development/src/brains/Snapshot.hpp
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Comparing branches/development/src/brains/Snapshot.hpp (file contents):
Revision 1544 by gezelter, Fri Mar 18 19:31:52 2011 UTC vs.
Revision 1562 by gezelter, Thu May 12 17:00:14 2011 UTC

# Line 54 | Line 54
54  
55   #include "brains/DataStorage.hpp"
56   #include "brains/Stats.hpp"
57 – #include "UseTheForce/DarkSide/simulation_interface.h"
57  
59 –
58   namespace OpenMD{
59  
60    /**
# Line 151 | Line 149 | namespace OpenMD{
149  
150      /** Wrapping the vector according to periodic boundary condition*/
151      void wrapVector(Vector3d& v);
152 +    /** Scaling a vector to multiples of the periodic box */
153 +    Vector3d scaleVector(Vector3d &v);
154 +
155 +
156      Vector3d getCOM();
157      Vector3d getCOMvel();
158      Vector3d getCOMw();
# Line 207 | Line 209 | namespace OpenMD{
209        COMvel_ = COMvel;
210        COMw_ = COMw;
211        hasCOM_ = true;
210 –    }
211 –
212 –    Vector3d getAtomPosByIindex(int iIndex) {
213 – #ifdef IS_MPI
214 –      return atomIData.position[iIndex];
215 – #else
216 –      return atomData.position[iIndex];
217 – #endif
218 –    }
219 –    Vector3d getAtomPosByJindex(int jIndex) {
220 – #ifdef IS_MPI
221 –      return atomJData.position[jIndex];
222 – #else
223 –      return atomData.position[jIndex];
224 – #endif
225 –    }
226 –
227 –    Vector3d getCutoffGroupPosByIindex(int iIndex) {
228 – #ifdef IS_MPI
229 –      return cgIData.position[iIndex];
230 – #else
231 –      return cgData.position[iIndex];
232 – #endif
212      }
234 –    Vector3d getCutoffGroupPosByJindex(int jIndex) {
235 – #ifdef IS_MPI
236 –      return cgJData.position[jIndex];
237 – #else
238 –      return cgData.position[jIndex];
239 – #endif
240 –    }
213  
214      DataStorage atomData;
215      DataStorage rigidbodyData;
216      DataStorage cgData;
217      Stats statData;
218  
247 – #ifdef IS_MPI
248 –    DataStorage atomIData;
249 –    DataStorage atomJData;
250 –    DataStorage cgIData;
251 –    DataStorage cgJData;
252 – #endif
253 –  
254 –            
219    private:
220      RealType currentTime_;
221  

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